(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone

C22H33N3O5S2 — CID 122193352

IUPAC(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)NC1CCC(CC1)C(=O)O2
InChIInChI=1S/C22H33N3O5S2/c1-13(2)19-21(28)24-17-12-32-31-10-4-3-5-16(11-18(26)25-19)30-22(29)14-6-8-15(9-7-14)23-20(17)27/h3,5,13-17,19H,4,6-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/b5-3-/t14?,15?,16-,17-,19-/m1/s1
InChIKeyCFZLMMVPGYQXNY-YFGVNZQISA-N
MW483.66 g/mol
LogP1.94
Rot. Bonds1

About (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone

(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone (PubChem CID 122193352) has the molecular formula C22H33N3O5S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone.

Molecular Properties

Compound Name(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone
PubChem CID122193352
Molecular FormulaC22H33N3O5S2
Molecular Weight483.66 g/mol
Exact Mass483.19
IUPAC Name(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone
SMILESCC(C)[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)NC1CCC(CC1)C(=O)O2
InChIInChI=1S/C22H33N3O5S2/c1-13(2)19-21(28)24-17-12-32-31-10-4-3-5-16(11-18(26)25-19)30-22(29)14-6-8-15(9-7-14)23-20(17)27/h3,5,13-17,19H,4,6-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/b5-3-/t14?,15?,16-,17-,19-/m1/s1
InChIKeyCFZLMMVPGYQXNY-YFGVNZQISA-N
XLogP1.94
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone?
The IUPAC name of (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone (CID 122193352) is (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone.
What is the SMILES notation for (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone?
The canonical SMILES for (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone is CC(C)[C@H]1NC(=O)C[C@H]2/C=C\CCSSC[C@@H](NC1=O)C(=O)NC1CCC(CC1)C(=O)O2.
What is the InChIKey of (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone?
The InChIKey is CFZLMMVPGYQXNY-YFGVNZQISA-N. The full InChI is InChI=1S/C22H33N3O5S2/c1-13(2)19-21(28)24-17-12-32-31-10-4-3-5-16(11-18(26)25-19)30-22(29)14-6-8-15(9-7-14)23-20(17)27/h3,5,13-17,19H,4,6-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,26)/b5-3-/t14?,15?,16-,17-,19-/m1/s1.
What are the key properties of (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone?
(1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone has a molecular weight of 483.66 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,16E,21R)-21-propan-2-yl-2-oxa-12,13-dithia-8,20,23-triazatricyclo[8.7.6.24,7]pentacos-16-ene-3,9,19,22-tetrone is sourced from PubChem (CID 122193352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).